GENERAL INFO
| Title: | ethametsulfuron_CONF430_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428447 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.773457 |
| S1 | N8 | 1.660071 |
| S1 | O3 | 1.451226 |
| S1 | O2 | 1.445686 |
| O4 | C26 | 1.430030 |
| O4 | C20 | 1.316273 |
| O5 | C20 | 1.203303 |
| O6 | C25 | 1.436736 |
| O6 | C24 | 1.314112 |
| O7 | C21 | 1.210835 |
| N8 | C21 | 1.366938 |
| N8 | H30 | 1.031952 |
| N9 | C21 | 1.379106 |
| N9 | C22 | 1.372427 |
| N9 | H46 | 1.012070 |
| N10 | C23 | 1.339950 |
| N10 | C22 | 1.313765 |
| N11 | C24 | 1.329629 |
| N11 | C22 | 1.328024 |
| N12 | C23 | 1.341929 |
| N12 | C24 | 1.311418 |
| N13 | C28 | 1.440926 |
| N13 | C23 | 1.328133 |
| N13 | H36 | 1.008000 |
| C14 | C15 | 1.395415 |
| C14 | C16 | 1.385671 |
| C15 | C20 | 1.494195 |
| C15 | C17 | 1.387462 |
| C16 | C18 | 1.386929 |
| C16 | H29 | 1.080293 |
| C17 | C19 | 1.388063 |
| C17 | H31 | 1.082038 |
| C18 | C19 | 1.384615 |
| C18 | H32 | 1.081277 |
| C19 | H33 | 1.081638 |
| C25 | C27 | 1.506995 |
| C25 | H34 | 1.092251 |
| C25 | H35 | 1.090918 |
| C26 | H37 | 1.090435 |
| C26 | H39 | 1.089566 |
| C26 | H38 | 1.085969 |
| C27 | H42 | 1.090388 |
| C27 | H40 | 1.090309 |
| C27 | H41 | 1.090155 |
| C28 | H45 | 1.090341 |
| C28 | H44 | 1.090216 |
| C28 | H43 | 1.084959 |
Solvation input
| CPCM Dielectric | -0.04423875Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1760.73593837 | Eh |
| Nuclear Repulsion | 3026.77668680 | Eh |
| Electronic Energy | -4787.51262518 | Eh |
| One Electron Energy | -8431.97126001 | Eh |
| Two Electron Energy | 3644.45863484 | Eh |
| Potential Energy | -3515.11996121 | Eh |
| Kinetic Energy | 1754.38402283 | Eh |
| Virial Ratio | 2.00362060 | |
| Dispersion correction | -0.025418874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.13068 | 8.29027 | -0.84040 |
| y | 9.46424 | -9.80364 | -0.33939 |
| z | -11.84151 | 8.88936 | -2.95215 |
| μ [Debye] | 7.84944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73593837 | Eh |
| Final Single Point Energy | -1760.76135725 | |
| CPCM Dielectric | -0.04423875 | Eh |
| Nuclear Repulsion | 3026.7766868 | Eh |
| Dispersion correction | -0.025418874 | Eh |
Report data
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